ID: ALA181593
Chembl Id: CHEMBL181593
PubChem CID: 10474043
Max Phase: Preclinical
Molecular Formula: C23H31N3O
Molecular Weight: 365.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
Standard InChI: InChI=1S/C23H31N3O/c1-7-10-26(13-19-8-9-19)23-17(5)21(24-18(6)25-23)22(27)20-15(3)11-14(2)12-16(20)4/h11-12,19H,7-10,13H2,1-6H3
Standard InChI Key: CGGIHGFGMZBHBI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 365.52 | Molecular Weight (Monoisotopic): 365.2467 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.60 | CX LogP: 6.68 | CX LogD: 6.68 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.87 |
| 1. Webb TR, Moran T, Huang CQ, McCarthy JR, Grigoriadis DE, Chen C.. (2004) Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor., 14 (15): [PMID:15225687] [10.1016/j.bmcl.2004.05.072] |
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